CID 159160019

C150H112BN6P3S — CID 159160019

About CID 159160019

CID 159160019 (PubChem CID 159160019) has the molecular formula C150H112BN6P3S and a molecular weight of 2134.39 g/mol.

Molecular Properties

• Compound Name: CID 159160019
• PubChem CID: 159160019
• Molecular Formula: C150H112BN6P3S
• Molecular Weight: 2134.39 g/mol
• Exact Mass: 2132.80
• IUPAC Name: —
• SMILES: CP(C)P.[B]CP.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1.c1ccc(-n2c(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc3ccccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.c1ccc2c(c1)-c1ccccc1C2c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
• InChI: InChI=1S/C43H31N.C37H25N.C36H24N2.C31H20N2S.C2H8P2.CH4BP/c1-4-14-32(15-5-1)33-24-28-37(29-25-33)44(36-18-8-3-9-19-36)38-30-26-35(27-31-38)43(34-16-6-2-7-17-34)41-22-12-10-20-39(41)40-21-11-13-23-42(40)43;1-3-13-33-29(9-1)30-10-2-4-14-34(30)37(33)27-19-17-25(18-20-27)26-21-23-28(24-22-26)38-35-15-7-5-11-31(35)32-12-6-8-16-36(32)38;1-3-11-27(12-4-1)37-33-17-9-7-15-29(33)31-23-25(19-21-35(31)37)26-20-22-36-32(24-26)30-16-8-10-18-34(30)38(36)28-13-5-2-6-14-28;1-2-12-23(13-3-1)33-28-18-6-5-17-27(28)32-31(33)22-11-8-10-21(20-22)24-15-9-16-26-25-14-4-7-19-29(25)34-30(24)26;1-4(2)3;2-1-3/h1-31H;1-24,37H;1-24H;1-20H;3H2,1-2H3;1,3H2
• InChIKey: OMVDJLXWGAZZCU-UHFFFAOYSA-N
• XLogP: 40.58
• TPSA: 35.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2134.39
LogP ≤ 5	40.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159160019?

The IUPAC name of CID 159160019 (CID 159160019) is not available.

What is the SMILES notation for CID 159160019?

The canonical SMILES for CID 159160019 is CP(C)P.[B]CP.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1.c1ccc(-n2c(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc3ccccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.c1ccc2c(c1)-c1ccccc1C2c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.

What is the InChIKey of CID 159160019?

The InChIKey is OMVDJLXWGAZZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N.C37H25N.C36H24N2.C31H20N2S.C2H8P2.CH4BP/c1-4-14-32(15-5-1)33-24-28-37(29-25-33)44(36-18-8-3-9-19-36)38-30-26-35(27-31-38)43(34-16-6-2-7-17-34)41-22-12-10-20-39(41)40-21-11-13-23-42(40)43;1-3-13-33-29(9-1)30-10-2-4-14-34(30)37(33)27-19-17-25(18-20-27)26-21-23-28(24-22-26)38-35-15-7-5-11-31(35)32-12-6-8-16-36(32)38;1-3-11-27(12-4-1)37-33-17-9-7-15-29(33)31-23-25(19-21-35(31)37)26-20-22-36-32(24-26)30-16-8-10-18-34(30)38(36)28-13-5-2-6-14-28;1-2-12-23(13-3-1)33-28-18-6-5-17-27(28)32-31(33)22-11-8-10-21(20-22)24-15-9-16-26-25-14-4-7-19-29(25)34-30(24)26;1-4(2)3;2-1-3/h1-31H;1-24,37H;1-24H;1-20H;3H2,1-2H3;1,3H2.

What are the key properties of CID 159160019?

CID 159160019 has a molecular weight of 2134.39 g/mol, XLogP of 40.58, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159160019 is sourced from PubChem (CID 159160019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).